1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane

C31H28Br2F2N6O6 — CID 157204337

About 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane

1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane (PubChem CID 157204337) has the molecular formula C31H28Br2F2N6O6 and a molecular weight of 778.41 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane
• PubChem CID: 157204337
• Molecular Formula: C31H28Br2F2N6O6
• Molecular Weight: 778.41 g/mol
• Exact Mass: 776.04
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane
• SMILES: C.C.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(Br)ncc(F)c12
• InChI: InChI=1S/C20H16BrFN4O3.C9H4BrFN2O3.2CH4/c21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12;10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16;;/h1-5,10-11,23H,6-9H2;1-2,12H,(H,15,16);2*1H4
• InChIKey: ARECMQOLDZXYCR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 169.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.41
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane (CID 157204337) is 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane is C.C.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(Br)ncc(F)c12.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane?

The InChIKey is ARECMQOLDZXYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN4O3.C9H4BrFN2O3.2CH4/c21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12;10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16;;/h1-5,10-11,23H,6-9H2;1-2,12H,(H,15,16);2*1H4.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane?

1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane has a molecular weight of 778.41 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;methane is sourced from PubChem (CID 157204337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).